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                                <h1 id="abacus-md&#x4F7F;&#x7528;&#x6559;&#x7A0B;">ABACUS MD&#x4F7F;&#x7528;&#x6559;&#x7A0B;</h1>
<p><strong>&#x4F5C;&#x8005;&#xFF1A;&#x5218;&#x88D5;</strong></p>
<h2 id="1-&#x4ECB;&#x7ECD;">1. &#x4ECB;&#x7ECD;</h2>
<p>&#x672C;&#x6559;&#x7A0B;&#x65E8;&#x5728;&#x4ECB;&#x7ECD;ABACUS&#x4E2D;&#x7684;&#x5206;&#x5B50;&#x52A8;&#x529B;&#x5B66;&#xFF08;MD&#xFF09;&#x529F;&#x80FD;&#x3002;MD&#x662F;&#x4E00;&#x79CD;&#x6A21;&#x62DF;&#x5206;&#x5B50;&#x548C;&#x539F;&#x5B50;&#x8FD0;&#x52A8;&#x7684;&#x65B9;&#x6CD5;&#xFF0C;&#x5B83;&#x57FA;&#x4E8E;&#x725B;&#x987F;&#x529B;&#x5B66;&#x7684;&#x539F;&#x7406;&#xFF0C;&#x53EF;&#x4EE5;&#x8BA1;&#x7B97;&#x5206;&#x5B50;&#x4F53;&#x7CFB;&#x7684;&#x70ED;&#x529B;&#x5B66;&#x548C;&#x5B8F;&#x89C2;&#x6027;&#x8D28;&#xFF0C;&#x901A;&#x8FC7;&#x6C42;&#x89E3;&#x5927;&#x91CF;&#x7684;&#x8FD0;&#x52A8;&#x65B9;&#x7A0B;&#xFF0C;&#x5E76;&#x4ECE;&#x4E0D;&#x540C;&#x72B6;&#x6001;&#x7684;&#x5206;&#x5B50;&#x6784;&#x578B;&#x4E2D;&#x62BD;&#x53D6;&#x6837;&#x672C;&#xFF0C;&#x7528;&#x6765;&#x7814;&#x7A76;&#x4E0E;&#x539F;&#x5B50;&#x8FD0;&#x52A8;&#x8DEF;&#x5F84;&#x76F8;&#x5173;&#x7684;&#x4E00;&#x4E9B;&#x57FA;&#x672C;&#x8FC7;&#x7A0B;&#xFF0C;&#x5982;&#x76F8;&#x53D8;&#x3001;&#x6269;&#x6563;&#x3001;&#x5316;&#x5B66;&#x53CD;&#x5E94;&#x7B49;&#x3002;</p>
<p>&#x4ECE;&#x5934;&#x7B97;&#x5206;&#x5B50;&#x52A8;&#x529B;&#x5B66;&#xFF08;AIMD&#xFF09;&#x6307;&#x7684;&#x662F;MD&#x6A21;&#x62DF;&#x4E2D;&#x7684;&#x529B;&#x573A;&#x6216;&#x52BF;&#x80FD;&#x51FD;&#x6570;&#x7684;&#x68AF;&#x5EA6;&#x7531;&#x7B2C;&#x4E00;&#x6027;&#x539F;&#x7406;&#x8BA1;&#x7B97;&#x8F6F;&#x4EF6;&#x8BA1;&#x7B97;&#x5F97;&#x5230;&#xFF0C;&#x800C;&#x4E0D;&#x4F9D;&#x8D56;&#x7ECF;&#x9A8C;&#x53C2;&#x6570;&#x3002;&#x5176;&#x4E2D;&#x6839;&#x636E;&#x529B;&#x573A;&#x8FDB;&#x884C;MD&#x6A21;&#x62DF;&#x7684;&#x7B97;&#x6CD5;&#x548C;&#x7ECF;&#x5178;MD&#x65B9;&#x6CD5;&#x6CA1;&#x6709;&#x533A;&#x522B;&#x3002;</p>
<p>&#x5728;&#x539F;&#x5B50;&#x7B97;&#x7B79;&#x7684;MD&#x6A21;&#x5757;&#x4E2D;&#xFF0C;&#x63D0;&#x4F9B;&#x4E86;&#x57FA;&#x672C;&#x7684;Velocity Verlet&#x7B97;&#x6CD5;&#x6F14;&#x5316;&#x65B9;&#x6CD5;&#xFF0C;&#x548C;&#x591A;&#x79CD;&#x7CFB;&#x7EFC;&#x6A21;&#x62DF;&#x65B9;&#x6CD5;&#xFF1B;&#x529B;&#x573A;&#x7531;ESolver&#x6A21;&#x5757;&#x63D0;&#x4F9B;&#xFF0C;&#x5176;&#x65E2;&#x652F;&#x6301;&#x7B2C;&#x4E00;&#x6027;&#x539F;&#x7406;&#x8BA1;&#x7B97;&#x529B;&#x573A;&#xFF0C;&#x4E5F;&#x652F;&#x6301;LJ&#x5BF9;&#x52BF;&#x6216;<a href="https://github.com/deepmodeling/deepmd-kit" target="_blank">DeePMD-kit</a>&#x673A;&#x5668;&#x5B66;&#x4E60;&#x52BF;&#x51FD;&#x6570;&#x3002;</p>
<h2 id="2-input&#x53C2;&#x6570;">2. INPUT&#x53C2;&#x6570;</h2>
<p>&#x8FD9;&#x91CC;&#x7ED9;&#x51FA;ABACUS MD&#x8BA1;&#x7B97;&#x7684;&#x5178;&#x578B;INPUT&#x53C2;&#x6570;</p>
<pre><code class="lang-bash">INPUT_PARAMETERS
<span class="hljs-comment">#Parameters (1.General)</span>
suffix                  Sn_nve
esolver_<span class="hljs-built_in">type</span>            ksdft
calculation             md
ntype                   1
nbands                  160

<span class="hljs-comment">#Parameters (2.Iteration)</span>
ecutwfc                 30
scf_thr                 1e-5
scf_nmax                100

<span class="hljs-comment">#Parameters (3.Basis)</span>
basis_<span class="hljs-built_in">type</span>             lcao
ks_solver              genelpa
gamma_only             1

<span class="hljs-comment">#Parameters (4.Smearing)</span>
smearing_method        gaussian
smearing_sigma         0.01

<span class="hljs-comment">#Parameters (5.Mixing)</span>
mixing_<span class="hljs-built_in">type</span>            pulay
mixing_beta            0.3
chg_extrap             second-order

<span class="hljs-comment">#Parameters (6.MD)</span>
md_<span class="hljs-built_in">type</span>                0
md_nstep               10
md_dt                  1
md_tfirst              300
</code></pre>
<ul>
<li><strong>calculation</strong>&#xFF1A;ABACUS&#x8BA1;&#x7B97;&#x7C7B;&#x578B;&#xFF0C;&#x8BF7;&#x8BBE;&#x7F6E;&#x4E3A;md</li>
<li><strong>esolver_type</strong>&#xFF1A;&#x80FD;&#x91CF;&#x6C42;&#x89E3;&#x5668;&#x7C7B;&#x578B;&#xFF0C;&#x9ED8;&#x8BA4;&#x91C7;&#x7528;ksdft&#xFF0C;&#x4E5F;&#x53EF;&#x4EE5;&#x4F7F;&#x7528;sdft&#xFF0C;lj&#x548C;dp&#x7B49;&#x5176;&#x4ED6;&#x7C7B;&#x578B;</li>
<li><strong>chg_extrap</strong>&#xFF1A;&#x7535;&#x8377;&#x5916;&#x63D2;&#x6CD5;&#xFF0C;&#x5728;MD&#x8BA1;&#x7B97;&#x4E2D;&#x901A;&#x5E38;&#x4F7F;&#x7528;second-order</li>
<li><strong>md_type</strong>&#xFF1A;MD&#x7B97;&#x6CD5;&#x7C7B;&#x578B;&#xFF0C;&#x8FD9;&#x91CC;&#x91C7;&#x7528;&#x7684;&#x662F;NVE&#x7CFB;&#x7EFC;</li>
<li><strong>md_nstep</strong>&#xFF1A;MD&#x8FD0;&#x884C;&#x6B65;&#x6570;</li>
<li><strong>md_dt</strong>&#xFF1A;MD&#x7684;&#x8FD0;&#x52A8;&#x6B65;&#x957F;&#xFF0C;&#x5355;&#x4F4D;&#x4E3A;fs&#xFF0C;&#x539F;&#x5B50;&#x8D8A;&#x91CD;&#x5219;<strong>md_dt</strong>&#x8D8A;&#x5927;</li>
<li><strong>md_tfirst</strong>&#xFF1A;&#x63A7;&#x5236;MD&#x7684;&#x521D;&#x59CB;&#x6E29;&#x5EA6;</li>
<li><strong>init_vel</strong>&#xFF1A;&#x662F;&#x5426;&#x8BFB;&#x53D6;STRU&#x4E2D;&#x7684;&#x539F;&#x5B50;&#x901F;&#x5EA6;&#xFF0C;&#x82E5;&#x4E3A;1&#x5219;&#x8BFB;&#x53D6;&#xFF0C;&#x5426;&#x5219;&#x6839;&#x636E;<strong>md_tfirst</strong>&#x6765;&#x968F;&#x673A;&#x521D;&#x59CB;&#x539F;&#x5B50;&#x901F;&#x5EA6;</li>
<li><strong>md_restart</strong>&#xFF1A;&#x63A7;&#x5236;MD&#x7EED;&#x7B97;&#x7684;&#x5F00;&#x5173;&#xFF0C;&#x82E5;&#x4E3A;1&#xFF0C;&#x4E14;&#x5C06;&#x6700;&#x540E;&#x8F93;&#x51FA;&#x7684;OUT.*/STRU/STRU_MD_$num&#x590D;&#x5236;&#x5230;&#x5DE5;&#x4F5C;&#x76EE;&#x5F55;&#xFF0C;&#x8986;&#x76D6;STRU&#xFF0C;&#x5219;&#x53EF;&#x4EE5;&#x8FDB;&#x884C;MD&#x7EED;&#x7B97;</li>
</ul>
<p>&#x66F4;&#x591A;MD&#x53C2;&#x6570;&#x7684;&#x8BE6;&#x7EC6;&#x7528;&#x6CD5;&#x8BF7;&#x53C2;&#x8003;<a href="https://abacus.deepmodeling.com/en/latest/advanced/input\_files/input-main.html#molecular-dynamics" target="_blank">ABACUS&#x7EBF;&#x4E0A;&#x6587;&#x6863;</a></p>
<h3 id="abacus--deepmd-kit">ABACUS + DeePMD-kit</h3>
<p>ABACUS MD&#x76EE;&#x524D;&#x652F;&#x6301;DeePMD-kit&#x751F;&#x6210;&#x7684;&#x673A;&#x5668;&#x5B66;&#x4E60;&#x52BF;&#x51FD;&#x6570;&#xFF0C;ABACUS&#x8054;&#x5408;DeePMD-kit&#x7684;&#x7F16;&#x8BD1;&#x65B9;&#x6CD5;&#x8BE6;&#x89C1;<a href="https://abacus.deepmodeling.com/en/latest/advanced/install.html#build-with-deepmd-kit" target="_blank">ABACUS&#x7EBF;&#x4E0A;&#x6587;&#x6863;</a></p>
<ul>
<li>esolver_type&#xFF1A;&#x8BBE;&#x7F6E;&#x4E3A;dp</li>
<li>pot_file&#xFF1A;&#x6307;&#x5B9A;DP&#x52BF;&#x51FD;&#x6570;&#x6587;&#x4EF6;&#x6240;&#x5728;&#x8DEF;&#x5F84;&#xFF0C;&#x9ED8;&#x8BA4;&#x4E3A;graph.pb</li>
</ul>
<h2 id="3-&#x7B97;&#x4F8B;">3. &#x7B97;&#x4F8B;</h2>
<p>&#x5728;<a href="https://github.com/deepmodeling/abacus-develop/tree/develop/examples/md/lcao\_gammaonly\_Sn64" target="_blank">github</a>&#x4EE5;&#x53CA;<a href="https://gitee.com/deepmodeling/abacus-develop/tree/develop/examples/md/lcao\_gammaonly\_Sn64" target="_blank">gitee</a>&#x7684;&#x4ED3;&#x5E93;&#x4E2D;&#xFF0C;&#x6211;&#x4EEC;&#x63D0;&#x4F9B;&#x4E86;MD&#x7684;&#x8BA1;&#x7B97;&#x7B97;&#x4F8B;</p>
<h2 id="4-&#x603B;&#x7ED3;">4. &#x603B;&#x7ED3;</h2>
<p>&#x6B22;&#x8FCE;&#x5927;&#x5BB6;&#x4F7F;&#x7528;ABACUS&#x7684;MD&#x529F;&#x80FD;&#xFF0C;&#x6211;&#x4EEC;&#x4F1A;&#x6839;&#x636E;&#x5927;&#x5BB6;&#x7684;&#x53CD;&#x9988;&#x4E0D;&#x65AD;&#x6539;&#x8FDB;ABACUS MD&#x7684;&#x4F7F;&#x7528;&#x4F53;&#x9A8C;</p>

                                
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